polymlp-00183 (Cu-2024-06-05)

Energy distribution

../../../../_images/distribution2407.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred232.png

Equation of state

../../../../_images/polymlp_eos232.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep232.png

Phonon density of states

../../../../_images/polymlp_phonon_dos232.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-3.48554

-3.48625

icsd-108682-[Pr(hP6)]

-3.48545

-3.48615

icsd-168172-[I(Immm)]

-3.48376

-3.48395

icsd-2091-[Se3S5]

-3.48375

-3.484

icsd-182760-[C(C2/m)]

-3.48374

-3.48396

icsd-639810-[In]

-3.48374

-3.48393

icsd-189786-[Si(oS16)]

-3.48373

-3.48396

icsd-194468-[I2]

-3.48365

-3.4844

icsd-157920-[IrV]

-3.48364

-3.48382

icsd-52914-[ccp-Cu]

-3.48359

-3.48431

icsd-97742-[Sb2Te3]

-3.48353

-3.48344

icsd-248500-[O2(mS4)]

-3.48353

-3.48353

icsd-57192-[Cs(tP8)]

-3.48328

-3.48348

icsd-616526-[As]

-3.48328

-3.48251

icsd-31170-[C(P63mc)]

-3.47988

-3.47943

icsd-161381-[K(HP)]

-3.47905

-3.47857

icsd-652633-[Sm]

-3.47791

-3.47725

icsd-236858-[O8]

-3.47604

-3.47549

icsd-653381-[U]

-3.47573

-3.47519

icsd-652876-[hcp-Mg]

-3.47572

-3.47518

icsd-31692-[Pu(mP16)]

-3.47538

-3.47479

icsd-109012-[Li(cI16)]

-3.45073

-3.4511

icsd-105489-[FeB]

-3.45043

-3.45155

icsd-653719-[Bi]

-3.44864

-3.44833

icsd-648333-[Pa]

-3.4486

-3.44883

icsd-246446-[Bi(III)]

-3.44857

-3.44868

icsd-182587-[Nickeline-NiAs]

-3.44829

-3.44802

icsd-43216-[Sn(tI2)]

-3.44827

-3.44866

icsd-52412-[Sc]

-3.44821

-3.44787

icsd-162256-[Ga]

-3.44793

-3.44795

icsd-653045-[Se(gamma)]

-3.44774

-3.447

icsd-656457-[Po(hR1)]

-3.44771

-3.44699

icsd-76156-[bcc-W]

-3.44751

-3.44729

icsd-15535-[O2(hR2)]

-3.44748

-3.44675

icsd-193439-[Graphite(2H)]

-3.42983

-3.42946

icsd-248474-[Pu(oF8)]

-3.4297

-3.42989

icsd-642937-[Mn(cP20)]

-3.42886

-3.42684

icsd-76166-[U(beta)-CrFe]

-3.41353

-3.41258

icsd-280872-[Ta(tP30)]

-3.41347

-3.4125

icsd-76041-[U(beta)]

-3.41343

-3.41244

icsd-43058-[Mn(alpha)-Mn(cI58)]

-3.4126

-3.41166

icsd-56897-[SmNiSb]

-3.40708

-3.40714

icsd-187431-[CaHg2]

-3.40707

-3.40714

icsd-30606-[Se(beta)]

-3.40644

-3.4065

icsd-52501-[Te(mP4)]

-3.3874

-3.38632

icsd-245956-[Ge]

-3.38711

-3.38842

icsd-653797-[Pu(mS34)]

-3.38531

-3.38359

icsd-108326-[Cr3Si]

-3.38304

-3.38325

icsd-27249-[CO]

-3.37625

-3.37655

icsd-26482-[N2(cP8)]

-3.37603

-3.37634

icsd-165725-[Co(tP28)]

-3.36359

-3.36177

icsd-189436-[B(tP50)]

-3.35082

-3.34969

icsd-30101-[Wurtzite-ZnS(2H)]

-3.34405

-3.34346

icsd-24892-[N2]

-3.34404

-3.34345

icsd-31829-[Graphite(3R)]

-3.34389

-3.34402

icsd-609832-[P(black)]

-3.32296

-3.32254

icsd-109028-[Bi(I4/mcm)]

-3.31068

-3.31056

icsd-26463-[S12]

-3.30957

-3.31092

icsd-644520-[N2(epsilon)]

-3.27414

-3.27356

icsd-165132-[B28]

-3.26796

-3.26904

icsd-28540-[H2]

-3.24061

-3.24034

icsd-109035-[Ca.15Sn.85]

-3.22238

-3.22207

icsd-162242-[Ca(III)]

-3.22159

-3.22144

icsd-56503-[GaSb]

-3.22146

-3.22114

icsd-42679-[Sb(mP4)]

-3.21181

-3.21199

icsd-109018-[Cs(HP)]

-3.20891

-3.20861

icsd-43251-[S8(Fddd)]

-3.18818

-3.18781

icsd-236662-[Sn]

-3.16118

-3.16007

icsd-188336-[(Ca8)xCa2]

-3.11521

-3.11515

icsd-173517-[Ge(HP)]

-3.05916

-3.06186

icsd-181082-[C(P1)]

-3.02066

-3.02055

icsd-43211-[Po(alpha)]

-3.02061

-3.02045

icsd-109027-[Sr(HP)]

-3.0206

-3.02046

icsd-182732-[BN(P1)]

-3.02032

-3.01983

icsd-88815-[Graphite(oS16)]

-2.97342

-2.97266

icsd-167204-[Ge(hP8)]

-2.96239

-2.96292

icsd-185973-[C3N2]

-2.90293

-2.90341

icsd-181908-[Si(I4/mmm)]

-2.87089

-2.87023

icsd-88820-[Si(HP)]

-2.66093

-2.66309

icsd-41979-[Diamond-C(cF8)]

-2.45513

-2.4569

icsd-245950-[Ge(cF136)]

-2.43521

-2.43529

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1433

2.9563

2.9563

2.7625

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

52.9955

4.6527

4.6527

2.4481

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1433

2.9563

2.9563

2.7625

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

108.1349

2.5679

2.5679

18.936

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

155.8147

5.3811

5.3811

5.3811

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

13.9879

2.4094

2.4094

2.4094

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.0728

3.6361

3.6361

3.6361

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1351

2.8899

2.8899

2.8899

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.0593

2.5678

2.5678

4.2135

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

126.6

149.1

133.2

0.0

0.0

0.0

149.1

126.6

133.2

0.0

0.0

0.0

133.2

133.2

151.7

0.0

0.0

0.0

0.0

0.0

0.0

92.5

0.0

0.0

0.0

0.0

0.0

0.0

92.5

0.0

0.0

0.0

0.0

0.0

0.0

107.7
Elastic constants [Sn]

1

2

3

4

5

6

252.8

25.0

38.4

0.0

0.0

0.0

25.0

252.8

38.4

0.0

0.0

0.0

38.4

38.4

262.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

245.5

30.1

133.2

0.0

0.0

0.0

30.1

245.5

133.2

0.0

0.0

0.0

133.2

133.2

151.7

0.0

0.0

0.0

0.0

0.0

0.0

92.5

0.0

0.0

0.0

0.0

0.0

0.0

92.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

224.1

106.4

83.8

9.7

0.0

0.0

106.4

224.1

83.8

0.0

0.0

0.0

83.8

83.8

243.0

0.0

0.0

0.0

9.7

0.0

0.0

42.7

0.0

0.0

0.0

0.0

0.0

0.0

42.7

9.7

0.0

0.0

0.0

0.0

9.7

58.8
Elastic constants [diamond]

1

2

3

4

5

6

32.6

50.0

50.0

0.0

0.0

0.0

50.0

32.6

50.0

0.0

0.0

0.0

50.0

50.0

32.6

0.0

0.0

0.0

0.0

0.0

0.0

31.1

0.0

0.0

0.0

0.0

0.0

0.0

31.1

0.0

0.0

0.0

0.0

0.0

0.0

31.1
Elastic constants [sc]

1

2

3

4

5

6

272.0

13.1

13.1

0.0

0.0

0.0

13.1

272.0

13.1

0.0

0.0

0.0

13.1

13.1

272.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

174.5

115.0

115.0

0.0

0.0

0.0

115.0

174.5

115.0

0.0

0.0

0.0

115.0

115.0

174.5

0.0

0.0

0.0

0.0

0.0

0.0

77.4

0.0

0.0

0.0

0.0

0.0

0.0

77.4

0.0

0.0

0.0

0.0

0.0

0.0

77.4
Elastic constants [bcc]

1

2

3

4

5

6

129.1

140.4

140.4

0.0

0.0

0.0

140.4

129.1

140.4

0.0

0.0

0.0

140.4

140.4

129.1

0.0

0.0

0.0

0.0

0.0

0.0

100.0

0.0

0.0

0.0

0.0

0.0

0.0

100.0

0.0

0.0

0.0

0.0

0.0

0.0

100.0
Elastic constants [hcp]

1

2

3

4

5

6

223.0

107.4

84.6

0.0

0.0

0.0

107.4

223.0

84.6

0.0

0.0

0.0

84.6

84.6

248.0

0.0

0.0

0.0

0.0

0.0

0.0

41.5

0.0

0.0

0.0

0.0

0.0

0.0

41.5

0.0

0.0

0.0

0.0

0.0

0.0

57.8